DNA sequencing technology based on nanopore sensors by theoretical calculations and simulations

DNA sequencing based on nanopore sensors is a promising tool for third-generation sequencing technology because of its special properties, such as revolutionized speed and low cost. With about two decades of nanopore technology development, the pioneering work has demonstrated the ability of nanopores to perform single-molecule detection and DNA sequencing. However, the microscopic mechanisms of DNA transport dynamics through nanopores remain largely unknown. Currently, DNA microscopic transport in a nanopore is difficult to characterize and several unexpected experimental observations are equivocal. This limitation can be resolved using theoretical calculations and simulations. These computational methods can monitor the entire dynamic process that DNA undergoes in solution at a single-atom resolution that can accurately unveil the mystery of DNA transport dynamics and predict certain unexpected phenomena. This paper mainly reports the recent applications of computational and simulation methods applied to the study of DNA transport through both biological and synthetic nanopores. We hope the theoretical calculations and simulations of DNA transport through nanopores can benefit the design of DNA sequencing devices.